Information card for entry 4116726

Structure parameters

• Formula: C10 H8 F I O2
• Calculated formula: C10 H8 F I O2
• SMILES: IC12[C@H]3C4(F)C5(C(=O)OC)[C@@H]([C@H]14)C2[C@@H]35.IC12[C@@H]3C4(F)C5(C(=O)OC)[C@H]([C@@H]14)C2[C@H]35
• Title of publication: Electron Density Distribution in a 1,2-Difluorinated Cubane Derivative
• Authors of publication: Hermann Irngartinger; Stefan Strack
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 5818 - 5819
• a: 25.718 ± 0.002 Å
• b: 5.733 ± 0.001 Å
• c: 6.557 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 966.8 ± 0.2 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.028
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for all reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.0661
• Goodness-of-fit parameter for all reflections: 1.161
• Goodness-of-fit parameter for significantly intense reflections: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No